4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid

C22H25NO6 — CID 69020148

IUPAC4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid
SMILESCCCC(=O)Oc1ccc(NC(=O)OCc2ccccc2)c(CCCC(=O)O)c1
InChIInChI=1S/C22H25NO6/c1-2-7-21(26)29-18-12-13-19(17(14-18)10-6-11-20(24)25)23-22(27)28-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,2,6-7,10-11,15H2,1H3,(H,23,27)(H,24,25)
InChIKeyKIESCVQRVCQXEG-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.55
Rot. Bonds10

About 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid

4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid (PubChem CID 69020148) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid
PubChem CID69020148
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid
SMILESCCCC(=O)Oc1ccc(NC(=O)OCc2ccccc2)c(CCCC(=O)O)c1
InChIInChI=1S/C22H25NO6/c1-2-7-21(26)29-18-12-13-19(17(14-18)10-6-11-20(24)25)23-22(27)28-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,2,6-7,10-11,15H2,1H3,(H,23,27)(H,24,25)
InChIKeyKIESCVQRVCQXEG-UHFFFAOYSA-N
XLogP4.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136159
[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate
CID 66926727
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 54120837
benzyl butanoate;propanoic acid
CID 175271849
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
phenyl butanoate
CID 20354
butanoic acid;phenyl 2-phenylacetate
CID 68544995
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827

Frequently Asked Questions

What is the IUPAC name of 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
The IUPAC name of 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid (CID 69020148) is 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
The canonical SMILES for 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid is CCCC(=O)Oc1ccc(NC(=O)OCc2ccccc2)c(CCCC(=O)O)c1.
What is the InChIKey of 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
The InChIKey is KIESCVQRVCQXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-2-7-21(26)29-18-12-13-19(17(14-18)10-6-11-20(24)25)23-22(27)28-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,2,6-7,10-11,15H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid has a molecular weight of 399.44 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid is sourced from PubChem (CID 69020148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).